4-nitro-2-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]phenolate

Systemtic Name: 4-nitro-2-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]phenolate Openeye Name: 2-[(4-benzylpiperazin-1-ium-1-yl)methyl]-4-nitro-phenolate CAS Name: 4-nitro-2-[[4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]phenolate IUPAC Name: 2-[(4-benzylpiperazin-1-ium-1-yl)methyl]-4-nitrophenolate Traditional Name: 2-[(4-benzylpiperazin-1-ium-1-yl)methyl]-4-nitro-phenolate Formula: C18H21N3O3 MolecularWeight: 327.37764

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=C(C=CC(=C2)[N+](=O)[O-])[O-])CC3=CC=CC=C3

Isomeric SMILES

C1CN(CC[NH+]1CC2=C(C=CC(=C2)[N+](=O)[O-])[O-])CC3=CC=CC=C3

InChI

InChI=1S/C18H21N3O3/c22-18-7-6-17(21(23)24)12-16(18)14-20-10-8-19(9-11-20)13-15-4-2-1-3-5-15/h1-7,12,22H,8-11,13-14H2